Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

Multireference approximate variational coupled cluster theories

Jenkins, Andrew 2013. Multireference approximate variational coupled cluster theories. PhD Thesis, Cardiff University.
Item availability restricted.

[img]
Preview
PDF - Accepted Post-Print Version
Available under License Creative Commons Attribution Non-commercial No Derivatives.

Download (757kB) | Preview
[img] PDF - Supplemental Material
Restricted to Repository staff only

Download (917kB)

Abstract

Multireference Configuration Interaction (MRCI) is widely and successfully used for the accurate computation of molecular energies and properties when chemical bonds are broken, and in other cases of quasi-degeneracy. However, it suffers from a lack of extensivity, which introduces significant errors for large molecules. Currently feasible Multireference Coupled Cluster (MRCC) approaches, which address the extensivity issue, are complicated and expensive. In this work we investigate simple approximations to MRCC, generalising the single-reference linked pair functional theories to the multi-reference case. We show how to develop a simple extension to MRCI that gives approximate extensivity, retains orbital invariance and acts as an approximation to a multireference variational Coupled Cluster theory.

Item Type: Thesis (PhD)
Status: Unpublished
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Date of First Compliant Deposit: 30 March 2016
Last Modified: 19 Mar 2016 23:39
URI: http://orca.cardiff.ac.uk/id/eprint/59800

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics